(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C63H71F3N2O7S2 — CID 161052665

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CC(=O)Cc2ccc(F)cc2)n1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C32H35F2NO4S.C31H36FNO3S/c1-18-12-25-24-9-6-20-14-22(36)10-11-29(20,2)31(24,34)27(38)16-30(25,3)32(18,39)26-17-40-28(35-26)15-23(37)13-19-4-7-21(33)8-5-19;1-19-15-24-23-11-10-21-16-22(34)13-14-28(21,2)30(23,32)26(35)17-29(24,3)31(19,36)25-18-37-27(33-25)12-9-20-7-5-4-6-8-20/h4-5,7-8,10-11,14,17-18,24-25,27,38-39H,6,9,12-13,15-16H2,1-3H3;4-8,13-14,16,18-19,23-24,26,35-36H,9-12,15,17H2,1-3H3/t18-,24+,25+,27+,29+,30+,31+,32+;19-,23+,24+,26+,28+,29+,30+,31+/m11/s1
InChIKeyUCIPETKNRUBRJJ-GEDYNASKSA-N
MW1089.40 g/mol
LogP11.17
Rot. Bonds9

About (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 161052665) has the molecular formula C63H71F3N2O7S2 and a molecular weight of 1089.40 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID161052665
Molecular FormulaC63H71F3N2O7S2
Molecular Weight1089.40 g/mol
Exact Mass1088.47
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CC(=O)Cc2ccc(F)cc2)n1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C32H35F2NO4S.C31H36FNO3S/c1-18-12-25-24-9-6-20-14-22(36)10-11-29(20,2)31(24,34)27(38)16-30(25,3)32(18,39)26-17-40-28(35-26)15-23(37)13-19-4-7-21(33)8-5-19;1-19-15-24-23-11-10-21-16-22(34)13-14-28(21,2)30(23,32)26(35)17-29(24,3)31(19,36)25-18-37-27(33-25)12-9-20-7-5-4-6-8-20/h4-5,7-8,10-11,14,17-18,24-25,27,38-39H,6,9,12-13,15-16H2,1-3H3;4-8,13-14,16,18-19,23-24,26,35-36H,9-12,15,17H2,1-3H3/t18-,24+,25+,27+,29+,30+,31+,32+;19-,23+,24+,26+,28+,29+,30+,31+/m11/s1
InChIKeyUCIPETKNRUBRJJ-GEDYNASKSA-N
XLogP11.17
TPSA157.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.40
LogP ≤ 511.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

N-[4-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 118083770
4-fluoro-N-[4-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]benzamide
CID 118083839
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 13338187
S-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenecarbothioate
CID 24775517
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 123271942
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 161052665) is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CC(=O)Cc2ccc(F)cc2)n1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)c1csc(CCc2ccccc2)n1.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UCIPETKNRUBRJJ-GEDYNASKSA-N. The full InChI is InChI=1S/C32H35F2NO4S.C31H36FNO3S/c1-18-12-25-24-9-6-20-14-22(36)10-11-29(20,2)31(24,34)27(38)16-30(25,3)32(18,39)26-17-40-28(35-26)15-23(37)13-19-4-7-21(33)8-5-19;1-19-15-24-23-11-10-21-16-22(34)13-14-28(21,2)30(23,32)26(35)17-29(24,3)31(19,36)25-18-37-27(33-25)12-9-20-7-5-4-6-8-20/h4-5,7-8,10-11,14,17-18,24-25,27,38-39H,6,9,12-13,15-16H2,1-3H3;4-8,13-14,16,18-19,23-24,26,35-36H,9-12,15,17H2,1-3H3/t18-,24+,25+,27+,29+,30+,31+,32+;19-,23+,24+,26+,28+,29+,30+,31+/m11/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1089.40 g/mol, XLogP of 11.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 161052665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).